Yb-Modified Carbon-Based Bifunctional Oxygen Electrode Catalyst: A Density Functional Theory Study
Qiming Fu,
Tao Xu,
Daomiao Wang
et al.
Abstract:The oxidation reduction reactions (ORR) and oxygen evolution reactions (OER) are crucial for the research of electrocatalysts. In this study, the single-atom catalysts (SACs) of Yb-doped graphene (YbN x C 3−x ) are extensively discussed using density functional theory (DFT), and the electronic properties of the active components are modulated by introducing OH axial ligands. By comparing the calculation results, it was found that the hydroxylation energy reduces the adsorption energy of the catalyst toward oxy… Show more
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